ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate

C21H19FN4O4 — CID 67457356

IUPACethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(-c2ccc(F)cc2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C21H19FN4O4/c1-2-30-21(27)25(13-14-6-4-3-5-7-14)18-12-17(15-8-10-16(22)11-9-15)24-20(23)19(18)26(28)29/h3-12H,2,13H2,1H3,(H2,23,24)
InChIKeyGWTLOLVMBPFNSA-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.54
Rot. Bonds6

About ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate

ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate (PubChem CID 67457356) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate
PubChem CID67457356
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Nameethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(-c2ccc(F)cc2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C21H19FN4O4/c1-2-30-21(27)25(13-14-6-4-3-5-7-14)18-12-17(15-8-10-16(22)11-9-15)24-20(23)19(18)26(28)29/h3-12H,2,13H2,1H3,(H2,23,24)
InChIKeyGWTLOLVMBPFNSA-UHFFFAOYSA-N
XLogP4.54
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate?
The IUPAC name of ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate (CID 67457356) is ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate.
What is the SMILES notation for ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate?
The canonical SMILES for ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate is CCOC(=O)N(Cc1ccccc1)c1cc(-c2ccc(F)cc2)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate?
The InChIKey is GWTLOLVMBPFNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-2-30-21(27)25(13-14-6-4-3-5-7-14)18-12-17(15-8-10-16(22)11-9-15)24-20(23)19(18)26(28)29/h3-12H,2,13H2,1H3,(H2,23,24).
What are the key properties of ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate?
ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate has a molecular weight of 410.41 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-(4-fluorophenyl)-3-nitro-4-pyridinyl]-N-benzylcarbamate is sourced from PubChem (CID 67457356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).